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At least 217 records · Page 12

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DOE OSTI2021

Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Multipole moments are the first-order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory prediction of molecular multipole moments thus characterizes errors in modeling the electron density itself, as well as the performance in describing molecules interacting with external electric fields. However, only the lowest non-zero moment is translationally invariant, making the higher-order moments origin-dependent. Therefore, instead of using the 3 × 3 quadrupole moment matrix, we utilize the translationally invariant 3 × 3 matrix of second cumulants (or spatial variances) of the electron density as the quantity of interest (denoted by K). The principal components of K are the square of the spatial extent of the electron density along each axis. A benchmark dataset of the principal components of K for 100 small molecules at the coupled cluster singles and doubles with perturbative triples at the complete basis set limit is developed, resulting in 213 independent K components. The performance of 47 popular and recent density functionals is assessed against this Var213 dataset. Several functionals, especially double hybrids, and also SCAN and SCAN0 predict reliable second cumulants, although some modern, empirically parameterized functionals yield more disappointing performance. The H, Li, and Be atoms, in particular, are challenging for nearly all methods, indicating that future functional development could benefit from the inclusion of their density information in training or testing protocols.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

From lab to lamp: Understanding downconverter degradation in LED packages

Downconverters, primarily inorganic phosphors, are critical components in white solid-state LED-based lighting and liquid crystal display backlights. Research efforts have led to a fundamental understanding of a downconverter's absorption, photoluminescence, and efficiency as a function of composition, structure, and processing conditions. However, considerably less work has focused on the reliability of phosphors once they are incorporated into LED packages. Solving these issues is often the final step before the commercialization of new materials, but the significant resources and time required to evaluate and mitigate materials failure are rarely discussed in the literature. In this Perspective, we discuss the need for conducting downconverter reliability testing and the potential of accelerating, screening, and understanding downconverter failure modes. Our focus highlights the mechanisms of failure and discusses how this influences materials selection and the design of different LED packages. We also stress the potential for accelerated reliability testing protocols and note the potential role first-principles calculations and data-driven models could play in establishing the compositional-processing trends for different aspects of downconverter reliability. In conclusion, we close with possible research directions that could improve downconverter reliability and emphasize the importance of assessing a material's (chemical) stability where multiple manufacturing and processing steps can dictate system performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Elucidating the G″ overshoot in soft materials with a yield transition via a time-resolved experimental strain decomposition

Significance The yielding transition in soft materials manifests macroscopically as a reversible transition from solid-like deformation to liquid-like flow under sufficiently large loading or deformation. Despite the ubiquity of materials that exhibit yielding, an understanding of the transition has remained elusive due to experimental limitations of the simple rheological tests typically used to study it. We present here a more thorough understanding of yielding, obtained via an iterative test protocol and analysis that allow for the separation of solid-like and liquid-like behaviors in the response of these materials. We show that yielding is a gradual transition, occurring to an increased extent as the deformation increases.

Donley, Gavin J.↗

DOE OSTI2022

Realistic operation of two residential cordwood-fired outdoor hydronic heater appliances—Part 1: Particulate and gaseous emissions

This study investigated how heat demand and fuel loading affect the emissions from outdoor wood-fired hydronic heaters by testing two such appliances using an integrated-duty cycle test method. This test included transient operating conditions, such as cold and hot-starts and modulation between 15 and 100% of maximum rated output. Emission values indicate transient operating conditions produce higher emissions than steady state operation. Cold starts resulted in elevated particulate matter emission factors for both appliances; in one case the particulate matter emission factor for this period was >3500 mg/MJ, which represented emissions 20 times the average value. Additionally, when heat demand was cycled—elevated CO emission factors were measured, with values >5000 mg/MJ for both appliances and more than 3 times the appliance averages, respectively. It follows that the appliance average particulate matter emission factors and CO emission factors were not representative of the actual EF values during these transient periods. In contrast, methane emission factors were relatively stable throughout all tested combustion conditions; however, they were much higher than oil-fired appliances are therefore should not be ignored. These findings demonstrate that wood-fired hydronic heater emissions during transient operating conditions can be significantly greater than emissions during steady-state test conditions, such as those used in typical certification tests. Consequently, certification test values for particulate matter and CO emission factors may significantly underestimate the actual emissions of these appliances when operated in a home. Use of integrated duty-cycle test protocols that capture cold-starts and reloading are better for representing in-use operations of wood-fired hydronic heaters and provide more realistic emissions and delivered efficiency measurements.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Certified quantum measurement of Majorana fermions

Here, we propose a quantum self-testing protocol to certify measurements of fermion parity involving Majorana fermion modes. We further show that observing a set of ideal measurement statistics implies anticommutativity of the implemented Majorana fermion parity operators, a necessary prerequisite for Majorana detection. Our protocol is robust to experimental errors. We obtain lower bounds on the fidelities of the state and measurement operators that are linear in the errors. We propose to analyze experimental outcomes in terms of a contextuality witness W , which satisfies 〈 W 〉 ≤ 3 for any classical probabilistic model of the data. A violation of the inequality witnesses quantum contextuality, and the closeness to the maximum ideal value 〈 W 〉 = 5 indicates the degree of confidence in the detection of Majorana fermions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Performance Evaluation of Multi-Vendor Grid-Forming Inverters for Grid-Connected Operation Through Hardware Experimentation: Preprint

Existing real-world projects of GFM inverters that operate in parallel to power grids typically are sized between dozens and a few hundreds Megawatt (MW) scale according to a recent NERC GFM inverter white paper. These large systems are often difficult to evaluate prior to deployments because of their large size. The performance of smaller GFM inverters (dozens to a few hundreds MW) that operate parallel with power grids (distribution systems) is even less understood. There is an opportunity to better understand these systems through hardware testing under controlled laboratory conditions. Therefore, this paper presents the functional performance evaluation tests of multiple (three) commercial GFM inverters when they operate in parallel with the grid through hardware experiments. The goal of these tests is to explore the GFM inverters' functionalities and dynamic response when in parallel with power grids to eventually develop universal specifications for GFM inverters. Both steady state (changing the inverter's frequency and voltage droop) and transient (adding step change in grid's frequency/voltage) tests are performed for each GFM inverter with the same testing circuit and testing protocol. The experimental results indicate the bench-marked performance that: 1) the GFM inverters can be dispatched through frequency and voltage droop intercepts to output the target power when paralleled to the grid; 2) the GFM inverters automatically respond to system frequency and voltage events to output the needed power, however, the GFM inverters all show stability issues when absorbing reactive power from the grid.

grid-forming inverters↗

DOE OSTI2026

Application of Peracetic Acid in Poultry Processing: Effects of Treatment Dynamics and Emerging Risk of Resistance Development in Salmonella spp.

Nontyphoidal Salmonella is a leading cause of foodborne illness, with poultry representing a major source. Peracetic acid (PAA), a widely adopted antimicrobial in poultry processing, offers advantages over traditional disinfectants but has sparked interest in its combined use with other antimicrobials and potential resistance. This review evaluates the efficacy of PAA in mitigating Salmonella in combination with other food-grade antimicrobials, explores possible synergism, efficacy under varying treatment parameters, resistance development against PAA, and its role in resistance evolution. While PAA demonstrates broad-spectrum efficacy, its performance varies with environmental parameters; higher temperatures generally enhance antimicrobial action but also accelerate PAA degradation. Organic matter diminishes PAA efficacy by reactive quenching. Variability in concentration and contact time further influences outcomes. Despite its oxidative mode of action and presumed low risk for resistance, emerging studies indicate that Salmonella can develop adaptive tolerance and potential cross/coresistance following repeated or sublethal exposure to PAA. These adaptations may involve genetic upregulation of oxidative stress response pathways, efflux systems, and modifications in cell membrane integrity, raising concerns about the long-term sustainability of PAA use. Additionally, combinatorial treatments (e.g., PAA with UV-C, enzymes, or organic acids) show promise in enhancing efficacy while mitigating resistance risks. Despite recognition of PAA's safety and effectiveness, knowledge gaps remain regarding standardized resistance definitions, serotype-specific tolerance, and optimal intervention strategies in commercial settings. Therefore, there is a need for standardized testing protocols, robust studies on potential resistance, and further exploration of synergistic PAA applications to ensure sustained poultry product safety and public health protection.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗

DOE OSTI2025

Microbead Encapsulation for Protection of Electronic Components

Here, this study investigates the application of microbeads as an innovative encapsulation technique to protect electronic components from harsh mechanical strain. Traditional encapsulation methods using hard epoxy provide substantial mechanical support but create thermal expansion mismatch issues, potentially leading to electronic component failure. We explore the use of finely powdered microbeads to achieve protective structures combining stiffness and energy absorption. The research focuses on key variables, including microbead size, microbead roughness, compaction of microbeads, and circuit board mounting in the encapsulation, all of which influence the encapsulation’s effectiveness. Experimental setups and testing protocols were developed to assess the performance of various microbead materials under different impact conditions. Results demonstrate that microbead encapsulation significantly reduces strain on circuit boards, minimizing the risk of damage during mechanical shocks. However, challenges remain, such as optimizing microbead characteristics and modeling their behavior within large-scale circuit board assemblies. Despite these challenges, the findings suggest that microbead encapsulation offers a promising alternative to conventional methods, enhancing the durability and reliability of electronic components in high-stress environments.

42 ENGINEERING↗

DOE OSTI2020

Manufacturing Process of Electrode Films

Rotating disk electrode (RDE) experiments form a key experimental characterization technique for measuring electrocatalyst performance and durability. While standard RDE testing protocols have been documented, it has been noted that catalyst film quality can skew measurements. Furthermore, the impact of relative humidity on drying is studied in an effort to produce consistent, high quality catalyst films for RDE experiments, which shows that high quality catalyst films can be manufactured repeatedly in a controlled environment, such as inside an environmental chamber as described.

08 HYDROGEN↗

DOE OSTI2022

Benchmarking Solid-State Batteries Containing Sulfide Separators: Effects of Electrode Composition and Stack Pressure

Integrating sulfide separators into solid-state batteries (SSBs) containing high energy cathodes typically requires one or more materials and engineering solutions including: (i) applying interfacial coatings to mitigate electrolyte decomposition, (ii) applying high stack pressures to form robust solid-solid contacts, and (iii) using alloying anodes to avoid Li dendrite formation. Despite the promise of these approaches, a lack of standardized testing protocols makes it difficult to directly compare results among different studies. To address this problem, the present work benchmarks the performance of SSBs containing β-Li 3 PS 4 (LPS) separators and composite cathodes. By systematically varying the anode/cathode composition and stack pressure, this work demonstrates that cathode design is a major bottleneck for solid-state cells cycled at low rates (<100 µA cm -2 ). Operando stack pressure measurements show that, while mechanical confinement generally promotes higher active material utilization and cycling stability, this strategy alone does not address interfacial reactivity between LPS and high voltage cathodes. Here, these results also demonstrate that stress evolution during cycling is dominated by volume changes at the Li metal anode. Finally, we show that FeS 2 cathodes with moderate operating voltages (<3 V vs Li/Li + ) exhibit superior cycling performance compared to high voltage cathodes by facilitating formation of stable cathode/electrolyte interfaces.

25 ENERGY STORAGE↗

DOE OSTI2023

Baselining Activity and Stability of ORR Catalysts and Electrodes for Proton Exchange Membrane Fuel Cells for Heavy-Duty Applications

Activity and stability of electrodes with Pt and PtCo alloy catalysts supported on high surface area carbon, hereafter to as a-Pt/C and d-PtCo/C, were evaluated for heavy-duty applications. Both catalysts had nearly identical Pt loading (50-wt% Pt on carbon and 0.25 mg Pt cm −2 ) and had undergone thermal treatment to stabilize them by growing the average particle size to 4–5 nm. Both were subjected to 90,000 (90 k) standard accelerated stress tests (AST) cycles consisting of 0.6–0.95 V square wave potentials, 3-s hold at upper and lower potential limits in H 2 /N 2 at 1.5 atm, 80 °C and 100% RH. Test protocols were developed to monitor the performance losses and characterize them in terms of activity for the oxygen reduction reaction (ORR), oxygen transport in the electrode and proton transport in the membrane and cathode catalyst layer. Despite the nearly double initial ORR activity, the PtCo/C electrode degraded faster due to the leaching of Co from the catalyst that had started even before the imposition of the AST potential cycles. Commensurate with Co leaching, Co poisoning of ionomer is responsible for the inferior performance of d-PtCo/C electrode at high current densities both before and after AST.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2025

Catalyst Deactivation Modes of PdO/γ-Al 2 O 3 Catalysts for Lean Methane Oxidation

PdO/γ-Al 2 O 3 catalysts are one of the most active catalytic components for the complete oxidation of methane. Under reaction conditions, especially in a wet feed, the catalysts suffer severe performance degradation. This study establishes a series of testing protocols to systematically investigate the causes of catalyst deactivation under methane oxidation reaction conditions. Four distinct catalyst deactivation modes are identified. Two of the deactivation modes are directly related to H 2 O, either from the feed gas or as a part of the reaction products, with one (Mode 2) being attributed to the formation of surface hydroxyl groups and the other (Mode 3) to the competitive adsorption of H 2 O on the catalysts. The impact of the two deactivation modes is acute and severe but reversible. In contrast, the other two deactivation modes are gradual and persistent but irreversible. Both modes are induced by CH 4 oxidation reaction, with the impact of a wet feed (Mode 4) being substantially more severe than that of a dry feed (Mode 1). The major cause of the irreversible catalyst deactivation is attributed to surface reconstruction of PdO nanoparticles, which behaves as a passivation layer lowering the number of coordinately unsaturated Pd sites for CH 4 activation. Although the passivation layer is relatively stable against thermal or hydrothermal treatment, it is not completely inert. Formation and partial regeneration of the passivation layer is a highly dynamic process and heavily depends on the reaction temperature: a lower reaction temperature (≤ 450 ℃) can lead to quicker catalyst deactivation; but a higher reaction temperature (between 500 – 550 ℃) can result in a greater extent of catalyst deactivation.

PdO/γ-Al2O3↗

DOE OSTI2020

Development and Characterization of 3D-Printed Cementitious Sytems for Innovative Nuclear Systems

The Transformational Challenge Reactor (TCR) is being developed to demonstrate a revolutionary approach to deploying new nuclear power systems by building and operating an additively manufactured microreactor. This initiative provides a unique opportunity to investigate the possibility of taking advantage of the recent development of the 3D-printed concrete system using the Sky Big Area Additive Manufacturing (SkyBAAM) printer at the Manufacturing Demonstration Facility (MDF) at Oak Ridge National Laboratory. Two pathways have been pursued in parallel since the end of the second quarter of FY19: 1. Development of methods to characterize the performance of additive manufacturing concrete using traditional Portland-cement based solution, and 2. Investigation of the opportunity to develop innovation of printable materials with higher irradiation-resistance performance using nontraditional concrete solutions in favor of carbonated cementitious materials (CCMs). This report describes the results achieved to date for both pathways. The main results are listed below: 1. A test protocol has been established to characterize the fracture properties of 3D-printed concrete; this protocol will be used to assess the performance of printed traditional and nontraditional cementitious materials, with a focus on performance of the interfaces inherent to the additive manufacturing process. 2. A state-of-the-art review of the mechanisms, fabrication method, and performance of CCMs was conducted. CCMs appear to be a viable, highly innovative, more performant alternative to Portland-based cementitious solution for the erection of biological shield pending some materials development.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Initial development of a method for correlating indentation test results to damage accumulation in high temperature structural materials

This report describes an experimental approach based on microindentation creep or relaxation tests for assessing the remaining creep life of a sample material. The objective for this experimental program is to complement the development of passively loaded in situ surveillance specimens. These surveillance specimens could be placed in future advanced reactors to assess the degradation of structural properties, primary creep and creep-fatigue life, when the material is exposed to actual reactor operating conditions. The specimens and the corresponding indentation test protocol could form the basis of a structural health monitoring program designed to ensure the safe continued operation of the component given the relatively unknown effect of the reactor coolant chemistry, radiation exposure, and other environmental effects on the material properties of the constituent structural materials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Corrosion Control in Carbon Fiber Reinforced Plastic (CFRP) Composite-Aluminum Closure Panel Hem Joints

This project targeted the implementation of CFRP/Al closure panels as a drop-in replacement for all-aluminum closures used in automobile production today. The project focused on the development of corrosion fundamentals involving CFRP materials and the use of those materials in mixed-material joints. Numerous studies were completed to benchmark current materials and test mixed metal joints. Good correlation was found between outdoor exposures and laboratory cyclic corrosion testing. The insights from the corrosion testing fundamentals and benchmarking phases informed the development of low-cure adhesive and electrocoats and conductive primers for the CFRP. Adhesive and electrocoat materials were successfully developed meeting low-cure targets for bake (150C/10min). These materials were scaled-up and used to produce 5 prototype liftgates to further evaluate CFRP/Al joints in a full-scale part. The lower cure materials enabled mitigation of CTE mismatch and reduced the required bake temperature, resulting in reduced part distortion. Corrosion testing of the liftgates revealed unexpected increases in corrosion relative to the standard bake materials. While rigorous evaluation of the parts was not possible due to numerous complexities associated with prototype testing, the results provided significant insights into the material behavior of CFRP/Al joints. Key learnings from the project included a better understanding of the system complexity (interplay of substrate/primer conductivity, production of full-scale prototypes), advances in coating/adhesive design for low-cure applications involving CFRP, and advancement of corrosion test protocols for CFRP.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Advanced Thin Film Core Technology: CIGS Final Technical Report (FTR)

Cu(In,Ga)Se 2 (CIGS) thin-film photovoltaics are a high-efficiency and reliable technology. This project completed research in two important areas and was designed to work collaboratively with industrial partners. Task 1: Alkali Science focused on alkali post-deposition treatments (PDT). PDTs have been instrumental in the dramatic voltage improvements that have moved CIGS device efficiencies from 20% to 23.35% [1]. Based on a survey of CIGS companies at the beginning of the project, the single biggest breakthrough for the CIGS community would be a mechanistic understanding of the role of alkalis in the material system. Significant accomplishments of Task 1: Alkali Science: 1) KF post-deposition treatments were shown to improve lifetime, open-circuit voltage (VOC), and efficiency of industrial partner samples, even when done as a later step, separate from the original CIGS deposition. 2) KF boosted efficiency when incorporated at the end of the third stage of NREL CIGS growth. 3) XPS characterization of CIGS surfaces with and without PDTs led to a proposed mechanism whereby K drives structural transformation at 350 degrees C that is locked in at room temperature even after K is rinsed away. 4) Published recipes for KF and RbF PDTs. Literature to date did not provide enough detail to quickly reproduce experimental results. 5) Identified most important parameters (RbF cell temperature and lamp setpoint temperature) and set boundaries for successful RbF PDTs. The purpose of Task 2: Cell-level Reliability was to overcome the largest challenges to investor confidence and long product lifetime in CIGS-based photovoltaic products: metastability, shading-induced hot spots, and potential-induced degradation (PID). Key findings were made in each of these areas by studying CIGS reliability at the cell level: 1) Published NREL's cell-level reliability testing procedures along with challenges that were encountered while developing them. These were also distributed to the community through an MRS conference presentation. 2) Decreased metastability by adding a CdS hole-injection layer between the CIGS and Zn(O,S) in the device stack. It also improved device performance. Materials other than CdS can be used for the same purpose. 3) Reduced front-glass PID by replacing soda-lime glass with low-Na borosilicate glass. 4) Found that PID depends on leakage current and light/electrical bias. This will help labs avoid test-specific degradation. 5) Discovered that CIGS can suffer from two different types of PID with different mechanisms. Front is slower and leads to shunting ZnO. Back is faster and degrades the p-n junction. 6) Holding cells at open circuit slows PID compared to short circuit. This affects testing protocols for glass/glass modules.

14 SOLAR ENERGY↗

DOE OSTI2022

Machine-Learning-Assisted Enhancement of Perovskite Stability and Photovoltaic Performance

Lab scale perovskite solar cells (PSCs) have reached power conversion efficiencies on par with silicon solar cells. Their potential for low-cost manufacturing combined with high performance make them attractive for commercialization. The major challenge impeding widespread development of PSCs is their stability. Halide perovskites are vulnerable to decomposition in the presence of moisture, oxygen, light, and heat. Furthermore, the chemical differences between halide perovskites and conventional semiconductors used in photovoltaics (e.g., silicon, chalcogenides, and III-V compounds) may render established accelerated lifetime testing protocols inaccurate.

14 SOLAR ENERGY↗

DOE OSTI2021

National Virtual Biotechnology Laboratory: Report on Rapid R&D Solutions to the COVID-19 Crisis

With funding from the CARES Act, the U.S Department of Energy (DOE) established the National Virtual Biotechnology Laboratory (NVBL) in March 2020 to address key challenges associated with the COVID-19 crisis. NVBL brought together the broad scientific and technical expertise and resources of DOE’s 17 national laboratories to help tackle medical supply short ages, discover potential drugs to fight the virus, develop and validate COVID-19 testing methods, model disease spread and impact across the nation, and understand virus transport in buildings and the environment. National laboratory resources leveraged for this effort include a suite of world-leading user facilities broadly available to the research community, such as light and neutron sources, nanoscale science research centers, sequencing and biocharacterization facilities, and high-performance computing facilities. Within months, NVBL teams produced innovations in materials and advanced manufacturing that mitigated shortages in test kits and personal protective equipment (PPE), creating nearly 1,000 new jobs. They used DOE’s high-performance computers and light and neutron sources to identify promising candidates for antibodies and antivirals that universities and drug companies are now evaluating. NVBL researchers also developed new diagnostic targets and sample collection approaches, and supported U.S. Food and Drug Administration (FDA), Centers for Disease Control and Prevention (CDC), and U.S. Department of Defense (DoD) efforts to establish national guidelines used in administering millions of tests. Researchers used artificial intelligence and high-performance computing to produce near-real-time data analysis to forecast disease transmission, stress on public health infrastructure, and economic impact, which supported decision-makers at the local, state, and national levels. NVBL teams also studied how to control indoor virus movement to minimize uptake and protect human health. NVBL’s accomplishments demonstrate not only the powerful resource represented by DOE’s national laboratories working together to meet national needs, but also the effectiveness of the integrated NVBL framework for rapidly responding to emergencies with research and development (R&D) solutions. As the fight against COVID continues, sustained efforts are needed to confront this pandemic as well as future threats. Examples include: 1) Establishing “supply chains on demand” to meet emergency production needs by leveraging the materials and manufacturing expertise of DOE national laboratories and developing advances in electronics, sensing, robotics, and automation capabilities; 2) Improving the speed and robustness of drug discovery by integrating experimental platforms with DOE’s computational and experimental user facilities, which provide unique resources to support the discovery of high-potential therapeutic agents; 3) Protecting public, environmental, and animal health by developing new testing protocols and instrumentation adaptable to diverse sample types (both physiological and environmental) to quickly detect a wide range of pathogens and monitor other biorisks; 4) Supporting near-real-time data needs of decision-makers at the local, regional, state, and national levels by advancing data curation, analysis, and modeling using artificial intelligence and new data science tools for managing and evaluating large diverse datasets; 5) Harnessing DOE’s expertise in environmental modeling to design rooms and air handling for offices, classrooms, restaurants, and other structures to minimize biorisk transmissions. Going forward, NVBL is poised to apply the unique capabilities and expertise of the national laboratory complex to future national and international emergencies, both natural and engineered. Through this framework, the Office of Science will continue to be an integral component of agency wide efforts to prepare for and respond to biorisks and other crises.

42 ENGINEERING↗